REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zt1_1_P DATA FIRST_RESID 1 DATA SEQUENCE FEANGNLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 E N 3.510 123.658 120.200 -0.087 0.000 2.319 2 E HA 0.681 5.031 4.350 0.000 0.000 0.268 2 E C -0.578 176.063 176.600 0.069 0.000 1.050 2 E CA -0.566 55.824 56.400 -0.017 0.000 0.878 2 E CB 1.727 31.364 29.700 -0.104 0.000 1.066 2 E HN 0.606 nan 8.360 nan 0.000 0.406 3 A N 2.786 125.639 122.820 0.055 0.000 2.294 3 A HA 0.330 4.650 4.320 0.000 0.000 0.330 3 A C -0.099 177.503 177.584 0.030 0.000 1.133 3 A CA -0.801 51.271 52.037 0.058 0.000 0.836 3 A CB 0.570 19.601 19.000 0.050 0.000 1.190 3 A HN 0.566 nan 8.150 nan 0.000 0.492 4 N N 0.497 119.217 118.700 0.033 0.000 2.518 4 N HA 0.314 5.054 4.740 0.000 0.000 0.266 4 N C 0.586 176.104 175.510 0.014 0.000 1.196 4 N CA 0.608 53.670 53.050 0.019 0.000 0.947 4 N CB 1.075 39.575 38.487 0.022 0.000 1.098 4 N HN 0.809 nan 8.380 nan 0.000 0.450 5 G N 0.597 109.402 108.800 0.008 0.000 2.588 5 G HA2 0.074 4.034 3.960 0.000 0.000 0.278 5 G HA3 0.074 4.034 3.960 0.000 0.000 0.278 5 G C 0.020 174.924 174.900 0.007 0.000 1.307 5 G CA -0.151 44.952 45.100 0.006 0.000 1.016 5 G HN 0.501 nan 8.290 nan 0.000 0.503 6 N N -1.276 117.428 118.700 0.005 0.000 2.292 6 N HA 0.359 5.099 4.740 0.000 0.000 0.303 6 N C -0.869 174.643 175.510 0.004 0.000 1.140 6 N CA -0.743 52.310 53.050 0.005 0.000 0.788 6 N CB 1.615 40.106 38.487 0.006 0.000 1.361 6 N HN 0.037 nan 8.380 nan 0.000 0.489 7 L N 3.523 124.748 121.223 0.003 0.000 2.313 7 L HA 0.345 4.686 4.340 0.000 0.000 0.282 7 L C 0.950 177.822 176.870 0.002 0.000 1.092 7 L CA -0.263 54.579 54.840 0.003 0.000 0.831 7 L CB -0.581 41.479 42.059 0.003 0.000 1.159 7 L HN 0.533 nan 8.230 nan 0.000 0.442 8 I N 0.000 120.571 120.570 0.002 0.000 2.984 8 I HA 0.000 4.170 4.170 0.000 0.000 0.288 8 I CA 0.000 61.301 61.300 0.002 0.000 1.566 8 I CB 0.000 38.001 38.000 0.001 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494